(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C29H35F2N3O3 — CID 90340556

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6cncnc6c5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35F2N3O3/c1-25-8-9-26(30)15-28(31)24(36)23(35)21(34(2)3)13-27(28)10-11-29(26,37-27)22(25)7-6-19(25)17-4-5-18-14-32-16-33-20(18)12-17/h4-6,12,14,16,21-24,35-36H,7-11,13,15H2,1-3H3/t21-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1
InChIKeyDPLMBMVFQYCMKF-BKZNJMONSA-N
MW511.61 g/mol
LogP4.00
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340556) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340556
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6cncnc6c5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35F2N3O3/c1-25-8-9-26(30)15-28(31)24(36)23(35)21(34(2)3)13-27(28)10-11-29(26,37-27)22(25)7-6-19(25)17-4-5-18-14-32-16-33-20(18)12-17/h4-6,12,14,16,21-24,35-36H,7-11,13,15H2,1-3H3/t21-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1
InChIKeyDPLMBMVFQYCMKF-BKZNJMONSA-N
XLogP4.00
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340556) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6cncnc6c5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is DPLMBMVFQYCMKF-BKZNJMONSA-N. The full InChI is InChI=1S/C29H35F2N3O3/c1-25-8-9-26(30)15-28(31)24(36)23(35)21(34(2)3)13-27(28)10-11-29(26,37-27)22(25)7-6-19(25)17-4-5-18-14-32-16-33-20(18)12-17/h4-6,12,14,16,21-24,35-36H,7-11,13,15H2,1-3H3/t21-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 511.61 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).