17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene

C30H30FN5O3 — CID 172516074

IUPAC17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
SMILESFc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)c(c1)OCCCOC2
InChIInChI=1S/C30H30FN5O3/c31-24-4-1-3-19-15-37-7-2-8-39-28-9-18(30-23-11-25(29(19)24)32-12-26(23)33-34-30)5-6-27(28)36-14-20-10-21(36)13-35(20)22-16-38-17-22/h1,3-6,9,11-12,20-22H,2,7-8,10,13-17H2,(H,33,34)/t20-,21-/m0/s1
InChIKeyPYUAQZMQRPNDPX-SFTDATJTSA-N
MW527.60 g/mol
LogP4.39
Rot. Bonds2

About 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene

17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene (PubChem CID 172516074) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene.

Molecular Properties

Compound Name17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
PubChem CID172516074
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
SMILESFc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)c(c1)OCCCOC2
InChIInChI=1S/C30H30FN5O3/c31-24-4-1-3-19-15-37-7-2-8-39-28-9-18(30-23-11-25(29(19)24)32-12-26(23)33-34-30)5-6-27(28)36-14-20-10-21(36)13-35(20)22-16-38-17-22/h1,3-6,9,11-12,20-22H,2,7-8,10,13-17H2,(H,33,34)/t20-,21-/m0/s1
InChIKeyPYUAQZMQRPNDPX-SFTDATJTSA-N
XLogP4.39
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene with MolForge

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Related Compounds

17-fluoro-5-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516177
16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
CID 172516165
17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 172516203
15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
CID 172516111
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
CID 172516178
17-fluoro-8-methyl-5-(4-methylpiperazin-1-yl)-12-oxa-8,20,23,24-tetrazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516174
2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane
CID 172516196
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
CID 172516192
19-fluoro-12,12-dimethyl-4-(1-methylpyrazol-4-yl)-10,14-dioxa-7,22,25,26-tetrazahexacyclo[19.5.2.12,6.17,11.015,20.024,27]triaconta-1(26),2(30),3,5,15(20),16,18,21,23,27-decaene
CID 172516231
3-(1-tert-butylpyrazol-4-yl)-5-(2,6-difluorophenyl)-1H-pyrazolo[3,4-c]pyridine
CID 167319699
[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
CID 166810171

Frequently Asked Questions

What is the IUPAC name of 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene?
The IUPAC name of 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene (CID 172516074) is 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene.
What is the SMILES notation for 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene?
The canonical SMILES for 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene is Fc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)c(c1)OCCCOC2.
What is the InChIKey of 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene?
The InChIKey is PYUAQZMQRPNDPX-SFTDATJTSA-N. The full InChI is InChI=1S/C30H30FN5O3/c31-24-4-1-3-19-15-37-7-2-8-39-28-9-18(30-23-11-25(29(19)24)32-12-26(23)33-34-30)5-6-27(28)36-14-20-10-21(36)13-35(20)22-16-38-17-22/h1,3-6,9,11-12,20-22H,2,7-8,10,13-17H2,(H,33,34)/t20-,21-/m0/s1.
What are the key properties of 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene?
17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene has a molecular weight of 527.60 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene is sourced from PubChem (CID 172516074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).