CID 174045703

C25H19FN8O3Si — CID 174045703

IUPAC—
SMILESC[C@]12Oc3ncc(F)cc3CNc3nc4c(cnn4cc3-c3ccc(Nc4ncco4)cc3)C(=O)NC1[Si]2
InChIInChI=1S/C25H19FN8O3Si/c1-25-23(38-25)33-21(35)17-11-30-34-12-18(13-2-4-16(5-3-13)31-24-27-6-7-36-24)19(32-20(17)34)28-9-14-8-15(26)10-29-22(14)37-25/h2-8,10-12,23H,9H2,1H3,(H,27,31)(H,28,32)(H,33,35)/t23?,25-/m1/s1
InChIKeyDEVKVKMVMXYSOJ-XSWBTSGESA-N
MW526.56 g/mol
LogP3.16
Rot. Bonds3

About CID 174045703

CID 174045703 (PubChem CID 174045703) has the molecular formula C25H19FN8O3Si and a molecular weight of 526.56 g/mol.

Molecular Properties

Compound NameCID 174045703
PubChem CID174045703
Molecular FormulaC25H19FN8O3Si
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name—
SMILESC[C@]12Oc3ncc(F)cc3CNc3nc4c(cnn4cc3-c3ccc(Nc4ncco4)cc3)C(=O)NC1[Si]2
InChIInChI=1S/C25H19FN8O3Si/c1-25-23(38-25)33-21(35)17-11-30-34-12-18(13-2-4-16(5-3-13)31-24-27-6-7-36-24)19(32-20(17)34)28-9-14-8-15(26)10-29-22(14)37-25/h2-8,10-12,23H,9H2,1H3,(H,27,31)(H,28,32)(H,33,35)/t23?,25-/m1/s1
InChIKeyDEVKVKMVMXYSOJ-XSWBTSGESA-N
XLogP3.16
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 165087684
1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea
CID 164992026
(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 168841873
(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 168841808
CID 163671158
CID 163671158
propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate
CID 164982901
(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 170014164
CID 165054516
CID 165054516
(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
CID 147504643
(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-6-fluoro-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,13,15(22),16,19-octaen-14-olate
CID 165017766
(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one
CID 167344843
(3R,11R)-3-ethynyl-6-fluoro-11-methyl-10-oxa-2,14,18,19,22-pentazapentacyclo[14.5.2.18,11.04,9.019,23]tetracosa-1(22),4,6,8,16(23),17,20-heptaen-15-one
CID 155324299

Frequently Asked Questions

What is the IUPAC name of CID 174045703?
The IUPAC name of CID 174045703 (CID 174045703) is not available.
What is the SMILES notation for CID 174045703?
The canonical SMILES for CID 174045703 is C[C@]12Oc3ncc(F)cc3CNc3nc4c(cnn4cc3-c3ccc(Nc4ncco4)cc3)C(=O)NC1[Si]2.
What is the InChIKey of CID 174045703?
The InChIKey is DEVKVKMVMXYSOJ-XSWBTSGESA-N. The full InChI is InChI=1S/C25H19FN8O3Si/c1-25-23(38-25)33-21(35)17-11-30-34-12-18(13-2-4-16(5-3-13)31-24-27-6-7-36-24)19(32-20(17)34)28-9-14-8-15(26)10-29-22(14)37-25/h2-8,10-12,23H,9H2,1H3,(H,27,31)(H,28,32)(H,33,35)/t23?,25-/m1/s1.
What are the key properties of CID 174045703?
CID 174045703 has a molecular weight of 526.56 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045703 is sourced from PubChem (CID 174045703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).