[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate

C29H29F2N5O4 — CID 155434271

IUPAC[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3n(ncc2=O)[C@@H](C(c2ccccc2)c2cccc(F)c2F)[C@H]2CCCN2C3=O)CC1
InChIInChI=1S/C29H29F2N5O4/c1-33-13-15-34(16-14-33)29(39)40-27-22(37)17-32-36-25(21-11-6-12-35(21)28(38)26(27)36)23(18-7-3-2-4-8-18)19-9-5-10-20(30)24(19)31/h2-5,7-10,17,21,23,25H,6,11-16H2,1H3/t21-,23?,25-/m1/s1
InChIKeyKRDRHNIGDPXDLA-MOGRSXHUSA-N
MW549.58 g/mol
LogP3.26
Rot. Bonds4

About [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate

[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 155434271) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate
PubChem CID155434271
Molecular FormulaC29H29F2N5O4
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC Name[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3n(ncc2=O)[C@@H](C(c2ccccc2)c2cccc(F)c2F)[C@H]2CCCN2C3=O)CC1
InChIInChI=1S/C29H29F2N5O4/c1-33-13-15-34(16-14-33)29(39)40-27-22(37)17-32-36-25(21-11-6-12-35(21)28(38)26(27)36)23(18-7-3-2-4-8-18)19-9-5-10-20(30)24(19)31/h2-5,7-10,17,21,23,25H,6,11-16H2,1H3/t21-,23?,25-/m1/s1
InChIKeyKRDRHNIGDPXDLA-MOGRSXHUSA-N
XLogP3.26
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate (CID 155434271) is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2c3n(ncc2=O)[C@@H](C(c2ccccc2)c2cccc(F)c2F)[C@H]2CCCN2C3=O)CC1.
What is the InChIKey of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is KRDRHNIGDPXDLA-MOGRSXHUSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-33-13-15-34(16-14-33)29(39)40-27-22(37)17-32-36-25(21-11-6-12-35(21)28(38)26(27)36)23(18-7-3-2-4-8-18)19-9-5-10-20(30)24(19)31/h2-5,7-10,17,21,23,25H,6,11-16H2,1H3/t21-,23?,25-/m1/s1.
What are the key properties of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate?
[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155434271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).