ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate

C29H37FN6O5 — CID 130354093

IUPACditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCN(C(=O)OC(C)(C)C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C29H37FN6O5/c1-28(2,3)40-26(37)34-12-11-33-13-14-35(27(38)41-29(4,5)6)24-9-10-36-25(32-24)22(16-31-36)21-15-20(7-8-23(21)30)39-18-19(33)17-34/h7-10,15-16,19H,11-14,17-18H2,1-6H3/t19-/m0/s1
InChIKeyKMQRBDLWALWNAC-IBGZPJMESA-N
MW568.65 g/mol
LogP4.59
Rot. Bonds

About ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate

ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate (PubChem CID 130354093) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate
PubChem CID130354093
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Nameditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCN(C(=O)OC(C)(C)C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C29H37FN6O5/c1-28(2,3)40-26(37)34-12-11-33-13-14-35(27(38)41-29(4,5)6)24-9-10-36-25(32-24)22(16-31-36)21-15-20(7-8-23(21)30)39-18-19(33)17-34/h7-10,15-16,19H,11-14,17-18H2,1-6H3/t19-/m0/s1
InChIKeyKMQRBDLWALWNAC-IBGZPJMESA-N
XLogP4.59
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate with MolForge

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Related Compounds

(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215033
tert-butyl (3R,9aR)-3-(2-chloro-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123865013
tert-butyl (3S,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273615
tert-butyl (3R,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273614
tert-butyl (3S,9aS)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123385846
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R,9aS)-3-(2-cyclopropyl-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639317
tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
tert-butyl (3S,9aR)-3-(4-fluoro-3-isocyano-2,5-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123560822
tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 163361622
tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 121395172

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate?
The IUPAC name of ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate (CID 130354093) is ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate.
What is the SMILES notation for ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate?
The canonical SMILES for ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate is CC(C)(C)OC(=O)N1CCN2CCN(C(=O)OC(C)(C)C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1.
What is the InChIKey of ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate?
The InChIKey is KMQRBDLWALWNAC-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-28(2,3)40-26(37)34-12-11-33-13-14-35(27(38)41-29(4,5)6)24-9-10-36-25(32-24)22(16-31-36)21-15-20(7-8-23(21)30)39-18-19(33)17-34/h7-10,15-16,19H,11-14,17-18H2,1-6H3/t19-/m0/s1.
What are the key properties of ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate?
ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate has a molecular weight of 568.65 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate is sourced from PubChem (CID 130354093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).