(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C30H34FN5O3 — CID 176819528

IUPAC(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](C)c1ccc(OCC2CC2)cc1F
InChIInChI=1S/C30H34FN5O3/c1-4-5-21-14-36-22(15-35(21)18(2)24-10-9-23(12-25(24)31)38-16-19-6-7-19)17-39-29-28(36)27-26(34(3)30(29)37)11-8-20(13-32)33-27/h8-12,18-19,21-22H,4-7,14-17H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyHWGJBOMAUUUTRD-QIJUGHKUSA-N
MW531.63 g/mol
LogP4.55
Rot. Bonds7

About (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819528) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819528
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](C)c1ccc(OCC2CC2)cc1F
InChIInChI=1S/C30H34FN5O3/c1-4-5-21-14-36-22(15-35(21)18(2)24-10-9-23(12-25(24)31)38-16-19-6-7-19)17-39-29-28(36)27-26(34(3)30(29)37)11-8-20(13-32)33-27/h8-12,18-19,21-22H,4-7,14-17H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyHWGJBOMAUUUTRD-QIJUGHKUSA-N
XLogP4.55
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile with MolForge

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Related Compounds

N-[(1S)-1-[4-[1-[2-cyano-6-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668639
US11866430, Example 391
CID 152257441
US11584747, Example 198
CID 156114297
US11584747, Example 69
CID 156114476
US11584747, Example 327
CID 156114478
US11584747, Example 176
CID 156114489
US11584747, Example 32
CID 156114529
cis-8-((4-((Cyclopropylmethyl)(4-fluoro-3-methoxyphenyl)amino)cyclohexyl)(methyl)amino)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539520
cis-8-((-4-((3-Cyclopropoxy-4-fluorophenyl) (cyclopropylmethyl)amino)cyclohexyl)(methyl) amino)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 164539554
cis-8-[[4-(N-cyclopropylmethyl-N-4-fluoro-2-methoxyphenyl-anilino)cyclohexyl]-methyl-amino]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 164539592
cis-8-((-4-((3-Cyclopropoxy-4-fluorophenyl) (cyclopropylmethyl)amino)cyclohexyl)(methyl) amino)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539824
trans-8-((4-((Cyclopropylmethyl)(4-fluoro-3-methoxyphenyl)amino)cyclohexyl)(methyl)amino)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 164539842

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819528) is (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@H](C)c1ccc(OCC2CC2)cc1F.
What is the InChIKey of (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is HWGJBOMAUUUTRD-QIJUGHKUSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-4-5-21-14-36-22(15-35(21)18(2)24-10-9-23(12-25(24)31)38-16-19-6-7-19)17-39-29-28(36)27-26(34(3)30(29)37)11-8-20(13-32)33-27/h8-12,18-19,21-22H,4-7,14-17H2,1-3H3/t18-,21-,22+/m1/s1.
What are the key properties of (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 531.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).